CID 515772

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-4-[[(2s)-2-[[(2-ethylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C38H48N6O5S
SMILES
CCC1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CC=C4)O
InChI
InChI=1S/C38H48N6O5S/c1-5-34-40-31(25-50-34)23-44(4)37(47)43-35(26(2)3)36(46)41-30(19-27-13-8-6-9-14-27)21-33(45)32(20-28-15-10-7-11-16-28)42-38(48)49-24-29-17-12-18-39-22-29/h6-18,22,25-26,30,32-33,35,45H,5,19-21,23-24H2,1-4H3,(H,41,46)(H,42,48)(H,43,47)/t30-,32-,33-,35-/m0/s1
InChIKey
DNKFAGHYBJWPPA-GCWKJIDRSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3407 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.34798 261.2
[M+Na]+ 723.32992 253.3
[M-H]- 699.33342 268.5
[M+NH4]+ 718.37452 255.6
[M+K]+ 739.30386 252.3
[M+H-H2O]+ 683.33796 248.9
[M+HCOO]- 745.33890 270.0
[M+CH3COO]- 759.35455 284.7
[M+Na-2H]- 721.31537 255.0
[M]+ 700.34015 264.1
[M]- 700.34125 264.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.